[(2S,4R)-1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 510069
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1nnn(c1C)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-13-17(19-20-23(13)10-14-7-5-4-6-8-14)18(25)22-11-15(21(2)3)9-16(22)12-24/h4-8,15-16,24H,9-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: MSCVRBDNUQMDOF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-(1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.090913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9100972
• LogD (pH = 7.4): -0.15871656
• Log P: 0.9646187
• 摩尔折射率: 108.1287 cm^3
• 极化性: 36.54122 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.14
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5